N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide

C13H26BrNO2S — CID 106367683

IUPACN-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)NC1CCCCC1CBr
InChIInChI=1S/C13H26BrNO2S/c1-13(2,3)8-9-18(16,17)15-12-7-5-4-6-11(12)10-14/h11-12,15H,4-10H2,1-3H3
InChIKeyVFYHGJVUKWAAQZ-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.30
Rot. Bonds5

About N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide

N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 106367683) has the molecular formula C13H26BrNO2S and a molecular weight of 340.33 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID106367683
Molecular FormulaC13H26BrNO2S
Molecular Weight340.33 g/mol
Exact Mass339.09
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)NC1CCCCC1CBr
InChIInChI=1S/C13H26BrNO2S/c1-13(2,3)8-9-18(16,17)15-12-7-5-4-6-11(12)10-14/h11-12,15H,4-10H2,1-3H3
InChIKeyVFYHGJVUKWAAQZ-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-2-[[methyl(propan-2-yl)sulfamoyl]amino]cyclohexane
CID 106367701
N-[2-(bromomethyl)cyclohexyl]-2,4-dimethylbenzenesulfonamide
CID 106367713
N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 114179813
N-[2-(bromomethyl)cyclohexyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106367741
N-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]ethanesulfonamide
CID 86708972
N-[(1R,2R)-2-aminocyclohexyl]propane-1-sulfonamide
CID 93452968
4-chloro-N-(2-ethylcyclohexyl)butane-1-sulfonamide
CID 116815650
N-[(2-hydroxycyclopentyl)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 103697972
N-[(2-chlorocyclopentyl)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521739
3,3-dimethyl-N-pyrrolidin-3-ylbutane-1-sulfonamide
CID 103828888
N-[2-(bromomethyl)cyclohexyl]-3-methylpiperidine-1-sulfonamide
CID 114179805
N-[(1R,3S)-3-ethylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 99810517

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide (CID 106367683) is N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)NC1CCCCC1CBr.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is VFYHGJVUKWAAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO2S/c1-13(2,3)8-9-18(16,17)15-12-7-5-4-6-11(12)10-14/h11-12,15H,4-10H2,1-3H3.
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide?
N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 340.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 106367683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).